1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H16ClFN6O — CID 87141549

IUPAC1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(F)cc(-c2nn(Cc3cc4ccccc4nc3Cl)c3ncnc(N)c23)c1
InChIInChI=1S/C22H16ClFN6O/c1-31-16-8-13(7-15(24)9-16)19-18-21(25)26-11-27-22(18)30(29-19)10-14-6-12-4-2-3-5-17(12)28-20(14)23/h2-9,11H,10H2,1H3,(H2,25,26,27)
InChIKeyMGMBVUDMJOYCEH-UHFFFAOYSA-N
MW434.86 g/mol
LogP4.47
Rot. Bonds4

About 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 87141549) has the molecular formula C22H16ClFN6O and a molecular weight of 434.86 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID87141549
Molecular FormulaC22H16ClFN6O
Molecular Weight434.86 g/mol
Exact Mass434.11
IUPAC Name1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(F)cc(-c2nn(Cc3cc4ccccc4nc3Cl)c3ncnc(N)c23)c1
InChIInChI=1S/C22H16ClFN6O/c1-31-16-8-13(7-15(24)9-16)19-18-21(25)26-11-27-22(18)30(29-19)10-14-6-12-4-2-3-5-17(12)28-20(14)23/h2-9,11H,10H2,1H3,(H2,25,26,27)
InChIKeyMGMBVUDMJOYCEH-UHFFFAOYSA-N
XLogP4.47
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 87141549) is 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(F)cc(-c2nn(Cc3cc4ccccc4nc3Cl)c3ncnc(N)c23)c1.
What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MGMBVUDMJOYCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O/c1-31-16-8-13(7-15(24)9-16)19-18-21(25)26-11-27-22(18)30(29-19)10-14-6-12-4-2-3-5-17(12)28-20(14)23/h2-9,11H,10H2,1H3,(H2,25,26,27).
What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 434.86 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-3-yl)methyl]-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87141549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).